2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

C13H12F3N2O+ — CID 155817951

IUPAC2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESC[n+]1ccn(CC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H12F3N2O/c1-17-6-7-18(9-17)8-12(19)10-2-4-11(5-3-10)13(14,15)16/h2-7,9H,8H2,1H3/q+1
InChIKeyAQWKQRDODHYHNI-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.21
Rot. Bonds3

About 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 155817951) has the molecular formula C13H12F3N2O+ and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID155817951
Molecular FormulaC13H12F3N2O+
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESC[n+]1ccn(CC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H12F3N2O/c1-17-6-7-18(9-17)8-12(19)10-2-4-11(5-3-10)13(14,15)16/h2-7,9H,8H2,1H3/q+1
InChIKeyAQWKQRDODHYHNI-UHFFFAOYSA-N
XLogP2.21
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride
CID 162516178
1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 118027484
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide tetrafluoroborate
CID 24851356
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
2-(1-methylimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 115580311
2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
CID 115049943

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (CID 155817951) is 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is C[n+]1ccn(CC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AQWKQRDODHYHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N2O/c1-17-6-7-18(9-17)8-12(19)10-2-4-11(5-3-10)13(14,15)16/h2-7,9H,8H2,1H3/q+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 269.25 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 155817951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).